1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 325633
• Molecular Formular: C23H22N2O2S
• Molecular Mass: 390.49798
• Monoisotopic Mass: 390.14019895
• SMILES: N1(C(=O)CSc2ncccc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CSc1ccccn1
• InChI: InChI=1S/C23H22N2O2S/c26-22(16-28-21-9-3-4-12-24-21)25-13-5-8-20(15-25)23(27)19-11-10-17-6-1-2-7-18(17)14-19/h1-4,6-7,9-12,14,20H,5,8,13,15-16H2
• InChIKey: BJACPZVZBUVENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 2-naphthyl{1-[(2-pyridinylthio)acetyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.31668
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7551937
• LogD (pH = 7.4): 3.758005
• Log P: 3.758041
• Molar Refractivity: 113.3165 cm^3
• Polarizability: 44.881004 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.2
• LOG S: -4.88
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5